N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]amino}acetamide

• ChemBase ID: 420768
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)CNCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=C(Nc1scc(n1)C(C)(C)C)CNCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H21N5O2S/c1-18(2,3)14-10-26-17(20-14)21-15(24)9-19-8-13-11-6-4-5-7-12(11)16(25)23-22-13/h4-7,10,19H,8-9H2,1-3H3,(H,23,25)(H,20,21,24)
• InChIKey: PJVIXIREVUWAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[(4-oxo-3H-phthalazin-1-yl)methyl]amino}acetamide
• Synonyms: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.3108928
• LogD (pH = 7.4): 2.4510195
• Log P: 2.5297194
• Molar Refractivity: 101.4681 cm^3
• Polarizability: 37.93575 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.475102
• H Acceptors: 5
• H Donor: 3

供应商提供(Chembridge)

• Log P: 2.14
• LOG S: -3.73
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3